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Basis modified hydrogen atoms as embedding atoms in ab initio chemisorption cluster model calculations on Si surfaces

Autor
Illas, F.; Roset, M. Lourdes; Ricart, J.; Rubio, J.
Tipus d'activitat
Article en revista
Revista
Journal of computational chemistry
Data de publicació
1993-11-25
Volum
12
Número
14
Pàgina inicial
1534
Pàgina final
1544
DOI
https://doi.org/10.1002/jcc.540141216 Obrir en finestra nova
URL
http://onlinelibrary.wiley.com/doi/10.1002/jcc.540141216/abstract Obrir en finestra nova
Resum
A comparative and systematic ab initio study of different models simulating the Si (111) surface has been carried out for a variety of embedding hydrogen atoms including unmodified hydrogen atoms and modified hydrogen atoms described with a STO-4G basis set and a Slater exponent optimized to have the cluster atoms as neutral as possible. The study has been extended to some chemisorption processes as Ag and Al on Si (111). The main conclusion of the present work is that neither the electronic str...
Grup de recerca
ENGMOL - Enginyeria Molecular

Participants